| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4111180
Max Phase: Preclinical
Molecular Formula: C14H13F2N3O5S
Molecular Weight: 373.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNS(=O)(=O)c1ccc(Nc2ccc(OC(F)F)cc2)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C14H13F2N3O5S/c1-17-25(22,23)11-6-7-12(13(8-11)19(20)21)18-9-2-4-10(5-3-9)24-14(15)16/h2-8,14,17-18H,1H3
Standard InChI Key: SCGYGKDWDXBTRO-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase dimeric NADP-preferring 307 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 373.34 | Molecular Weight (Monoisotopic): 373.0544 | AlogP: 2.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.57 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.07 | CX Basic pKa: | CX LogP: 4.25 | CX LogD: 4.25 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -2.28 |
References
| 1. (2016) Regulators of aldehyde dehydrogenase ALDH3A1 and related therapeutic methods, |
Source
Source(1):